Information card for entry 4075635

Structure parameters

• Formula: C26 H19 Fe2 N O5
• Calculated formula: C26 H19 Fe2 N O5
• SMILES: [Fe]123([Fe]456([N](=C(c7ccccc7)[C@H]7[C@@H]5[CH]3=[CH]2C1[CH]4=[CH]6C7)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].[Fe]123([Fe]456([N](=C(c7ccccc7)[C@@H]7[C@H]5[CH]3=[CH]2C1[CH]4=[CH]6C7)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Cyclooctatetraene (COT)-Coordinated Diiron Carbene Complexes and Their Remarkable Thermolysis Reactions†
• Authors of publication: Zhang, Lei; Zhang, Shu; Xu, Qiang; Sun, Jie; Chen, Jiabi
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 933
• a: 7.6928 ± 0.0008 Å
• b: 23.428 ± 0.002 Å
• c: 13.1081 ± 0.0013 Å
• α: 90°
• β: 103.787 ± 0.002°
• γ: 90°
• Cell volume: 2294.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No